Information card for entry 1574154

Structure parameters

• Formula: C86 H122 N2 Na2 O12 P2
• Calculated formula: C86 H122 N2 Na2 O12 P2
• Title of publication: Coordination isomerism in dioxophosphorane cyanides
• Authors of publication: Nasrullah, Ayu Afiqah; Zander, Edgar; Dankert, Fabian; Petrov, Andrey; Surkau, Jonas; Baráth, Eszter; Hering-Junghans, Christian
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6909 - 6917
• a: 14.5215 ± 0.0004 Å
• b: 18.3696 ± 0.0005 Å
• c: 20.0346 ± 0.0006 Å
• α: 82.909 ± 0.001°
• β: 83.658 ± 0.001°
• γ: 77.776 ± 0.001°
• Cell volume: 5163.6 ± 0.3 ų
• Cell temperature: 149.99 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No